CID 135624094

95335-85-6

Structural Information

Molecular Formula
C12H18N4O4
SMILES
CCOC(=O)C/C(=N/N=C/1\CC(=O)N(C(=O)N1C)C)/C
InChI
InChI=1S/C12H18N4O4/c1-5-20-11(18)6-8(2)13-14-9-7-10(17)16(4)12(19)15(9)3/h5-7H2,1-4H3/b13-8+,14-9+
InChIKey
TWXSKGFSLFGYCI-UQNWOCKMSA-N
Compound name
ethyl (3E)-3-[(E)-(1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-ylidene)hydrazinylidene]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.1328 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.140076 162.5
[M+Na]+ 305.122018 169.3
[M-H]- 281.125524 166.0
[M+NH4]+ 300.166623 176.8
[M+K]+ 321.095958 168.9
[M+H-H2O]+ 265.130060 154.3
[M+HCOO]- 327.131001 184.0
[M+CH3COO]- 341.146651 210.7
[M+Na-2H]- 303.107466 163.2
[M]+ 282.13225142 164.9
[M]- 282.13334858 164.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.